GENERAL INFO

Title: 000024985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1366.34311216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3500 -4.0111 -0.7428 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0978 -66.8003 -68.8589 3.5725 -5.2539 -0.6753

JOB |

Energies

Energy Value Units
SCF Done: -1366.34310557 Eh
Zero-point correction 0.110587 Eh
Thermal correction to Energy 0.120932 Eh
Thermal correction to Enthalpy 0.121876 Eh
Thermal correction to Gibbs Free Energy 0.073732 Eh
Sum of electronic and zero-point Energies -1366.232518 Eh
Sum of electronic and thermal Energies -1366.222174 Eh
Sum of electronic and thermal Enthalpies -1366.221229 Eh
Sum of electronic and thermal Free Energies -1366.269374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7780 1.9371 0.6596 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8733 -64.8349 -63.2261 2.4478 2.8419 -5.4255

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